3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 75 0 1 0 0 0 0 0999 V2000
3.9406 -1.0832 -0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4158 -1.2524 0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 0.6555 -0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7167 -2.7935 0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 -1.7905 1.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7007 0.6677 1.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4433 2.2055 -0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6015 2.2809 -2.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4136 -0.2418 -0.3458 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6214 1.9153 1.6752 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 -1.6725 -0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7112 -0.6044 -1.2686 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3798 0.5980 -0.1841 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8547 -0.8588 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8247 -2.3329 0.5992 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1232 0.0149 1.0341 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6010 0.6245 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 -1.3009 1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3412 0.9003 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -1.4242 -0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5492 -2.6762 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 1.7006 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 2.4260 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0023 -3.9246 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5104 2.0604 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5280 3.5242 1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5317 -0.6242 -0.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7982 -2.0864 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2069 3.1668 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2163 -5.1483 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7208 3.8918 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6420 -0.4827 1.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8812 -2.2070 -1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8224 0.3174 0.4541 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2155 1.3289 -1.1998 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3516 1.6097 -0.2133 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6502 2.6163 -1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9196 -2.4384 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 -0.9566 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -1.0994 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3746 -3.1834 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6232 0.5361 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 0.4926 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0188 1.5410 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 -1.1624 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -1.6614 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 -1.5744 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 -4.0751 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8876 1.5074 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1531 4.0898 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8671 -1.2647 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1352 3.4729 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 -5.0606 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9003 -5.9961 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 -5.3896 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2787 4.7502 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2537 -0.0157 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4440 -2.4566 -2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4414 -1.2704 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 -3.0068 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4154 -0.2880 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 0.6973 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0244 2.3224 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4316 -2.2237 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2295 3.2539 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4133 3.1750 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1969 1.1926 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7322 1.5865 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 3.1142 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 28 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
3 35 1 0 0 0 0
4 28 2 0 0 0 0
5 32 1 0 0 0 0
5 64 1 0 0 0 0
6 34 1 0 0 0 0
6 67 1 0 0 0 0
7 36 1 0 0 0 0
7 68 1 0 0 0 0
8 37 1 0 0 0 0
8 69 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 19 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 30 1 0 0 0 0
24 48 1 0 0 0 0
25 29 1 0 0 0 0
25 49 1 0 0 0 0
26 31 1 0 0 0 0
26 50 1 0 0 0 0
27 32 1 0 0 0 0
27 51 1 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 36 1 0 0 0 0
34 61 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,10S,12R,13E,14R,16S)-13-ethylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
4.2 InChl
InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24?,25+,26-,27+/m0/s1
4.3 InChlKey
OSJPGOJPRNTSHP-BGYCQZOHSA-N
4.4 Canonical SMILES
CC=C1C2CC3C4=NC5=CC=CC=C5C46CC(C2C6OC(=O)C)N3C1OC7C(C(C(C(O7)CO)O)O)O
4.5 lsomeric SMILES
C/C=C/1\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2C6OC(=O)C)N3[C@@H]1O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
